Showing 1–20 of 20 results
/ Date/ Name
Oct 18, 2017Atomic adsorption on pristine graphene along the Periodic Table of Elements - From PBE to non-local functionalsFeb 13, 2013Ideal strength of random alloys from first-principles theoryMay 20, 2015Ab initio prediction of the mechanical properties of alloys: The case of Ni/Mn-doped ferromagnetic FeFeb 23, 2018Tuning the electronic and chemisorption properties of hexagonal MgO nanotubes by doping - Theoretical studyOct 28, 2011Self-consistent supercell approach to alloys with local environment effectsMay 31, 2016Magnetism and exchange interaction of small rare-earth clusters; Tb as a representativeJun 23, 2020Theoretical analysis of doped graphene as cathode catalyst in Li-O2 and Na-O2 batteries -- the impact of the computational schemeAug 19, 2021Electrochromism of Ni-deficient nickel oxide -- Theoretical justificationDec 14, 2017Tunable reactivity of supported single metal atoms by impurity engineering of the MgO(001) supportSep 17, 2002Modeling the actinides with disordered local momentsMar 19, 2015Metastable cubic and tetragonal phases of transition metals predicted by density-functional theorySep 16, 2014Ytterbium-driven strong enhancement of electron-phonon coupling in grapheneJul 1, 2014Anomalous ideal tensile strength of ferromagnetic Fe and Fe-rich alloysApr 18, 2013Alloying effect on the ideal tensile strength of ferromagnetic and paramagnetic bcc ironOct 27, 2017Atomic adsorption on graphene with a single vacancy: systematic DFT study through the Periodic Table of ElementsOct 24, 2019Altering the reactivity of pristine, N- and P-doped graphene by strain engineering: a DFT view on energy related aspectsApr 4, 2013Surface parameters of ferritic iron-rich Fe-Cr alloyJan 23, 2015Tensile strain-induced softening of iron at high temperatureJan 25, 2018Sodium storage via single epoxy group on graphene - The role of surface dopingNov 15, 2000Theory of strongly correlated f and d-electron systems. I. Exact Hamiltonian, Hubbard-Anderson models and perturbation theory near atomic limit within non-orthogonal basis set